65110
-OEChem-10221922283D
37 38 0 1 0 0 0 0 0999 V2000
4.8194 1.2016 -0.3365 P 0 0 0 0 0 0 0 0 0 0 0 0
0.4945 -0.6039 1.4523 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3457 -2.4369 -1.5234 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5243 -3.2254 0.2839 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8352 0.0024 0.1276 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8583 2.1845 0.9470 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9174 2.0173 -1.4024 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1595 0.7596 -0.8472 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7169 0.1604 -0.3824 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5545 -0.1597 0.3411 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5655 1.8159 0.1919 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3387 -1.6899 -0.0067 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2793 2.3953 -0.2868 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2953 -1.4394 -0.7548 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6330 -1.8863 -0.1989 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4724 -1.1251 0.5202 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8209 -0.9487 0.9897 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5503 0.3360 0.6226 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8745 -0.4277 0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4198 1.2022 0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4766 0.8056 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8643 1.0624 -0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4205 -0.5447 -1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4329 -1.8690 -0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9035 -2.0213 0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3464 -1.4503 1.8104 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6417 0.9741 1.5082 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9918 0.9031 -0.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4070 -3.2415 -0.9810 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3851 -3.4662 0.6671 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4717 1.6924 0.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7462 -2.5106 0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3202 -1.8818 -0.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4546 2.9632 0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3266 2.7534 -1.9053 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6309 3.1666 -0.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2522 2.6325 -0.4500 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
1 8 2 0 0 0 0
2 16 1 0 0 0 0
2 17 1 0 0 0 0
3 14 1 0 0 0 0
3 29 1 0 0 0 0
4 15 1 0 0 0 0
4 30 1 0 0 0 0
5 18 1 0 0 0 0
6 34 1 0 0 0 0
7 35 1 0 0 0 0
9 22 2 0 0 0 0
10 16 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
11 20 2 0 0 0 0
11 21 1 0 0 0 0
12 19 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 22 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 23 1 0 0 0 0
15 17 1 0 0 0 0
15 24 1 0 0 0 0
16 25 1 0 0 0 0
17 18 1 0 0 0 0
17 26 1 0 0 0 0
18 27 1 0 0 0 0
18 28 1 0 0 0 0
19 21 2 0 0 0 0
20 31 1 0 0 0 0
21 22 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
65110
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
36
26
22
60
38
63
41
52
8
24
32
42
18
50
29
53
43
56
35
19
11
48
64
21
58
65
39
59
14
40
2
44
55
33
16
6
23
51
62
49
25
61
45
15
1
57
47
46
12
31
34
7
5
17
13
37
20
28
3
30
9
10
54
27
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 1.51
10 0.05
11 -0.57
12 -0.88
13 -0.8
14 0.28
15 0.28
16 0.54
17 0.28
18 0.28
19 -0.07
2 -0.56
20 0.04
21 0.14
22 0.72
29 0.4
3 -0.68
30 0.4
31 0.15
32 0.4
33 0.4
34 0.5
35 0.5
36 0.37
37 0.37
4 -0.68
5 -0.55
6 -0.77
7 -0.77
8 -0.7
9 -0.57
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 12 cation
1 12 donor
1 13 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 10 11 20 cation
4 1 6 7 8 anion
5 10 11 19 20 21 rings
5 2 14 15 16 17 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
22
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
5
> <PUBCHEM_CONFORMER_ID>
0000FE5600000004
> <PUBCHEM_MMFF94_ENERGY>
10.9866
> <PUBCHEM_FEATURE_SELFOVERLAP>
81.249
> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18342177773550896920
10670039 82 18339369574157984580
10759866 29 18340763754400740627
11796584 16 10591770861117633017
12173636 292 18193837270265164350
12633257 1 16081370799534548020
12788726 201 17247810967451952530
12824470 246 10519718769233231910
14341114 328 17458059387182424880
14528608 73 18342171167975565573
15183329 4 18341343202235435182
15961568 22 18113901516031316973
17980427 23 17168716343955201823
193927 3 10663819723534618396
19784866 140 15698002907445765691
21524375 3 18408605877097954162
21637258 2 12391509750466318964
22620623 9 16915929867427934007
23227448 37 18187648050075627677
23559900 14 18126276446498092043
2838139 119 18410568492168348308
3472631 163 18187080603766396101
351380 3 10303816475580936492
4325135 7 18333450967647690895
474 4 17967819353208125256
5104073 3 18188776029300478225
67856867 119 18336818689521315658
81539 233 18409166584767515746
8863177 126 11527078197240257949
9981440 41 18261394480978570714
> <PUBCHEM_SHAPE_MULTIPOLES>
389.72
11.84
2.72
1.03
1.35
0.82
0.07
-9.7
2.23
0.68
0.39
0.75
0.1
-0.28
> <PUBCHEM_SHAPE_SELFOVERLAP>
806.092
> <PUBCHEM_SHAPE_VOLUME>
226
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$